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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.781449 |
| Energy at 298.15K | |
| HF Energy | -188.108689 |
| Nuclear repulsion energy | 117.500230 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3729 | 3474 | 2.34 | |||
| 2 | A | 3627 | 3379 | 0.97 | |||
| 3 | A | 3254 | 3032 | 0.06 | |||
| 4 | A | 1813 | 1689 | 0.30 | |||
| 5 | A | 1702 | 1586 | 28.88 | |||
| 6 | A | 1373 | 1279 | 0.46 | |||
| 7 | A | 1314 | 1224 | 0.00 | |||
| 8 | A | 1062 | 990 | 0.56 | |||
| 9 | A | 945 | 880 | 85.05 | |||
| 10 | A | 843 | 785 | 153.56 | |||
| 11 | A | 560 | 522 | 1.59 | |||
| 12 | A | 310 | 289 | 3.02 | |||
| 13 | A | 240 | 224 | 18.02 | |||
| 14 | B | 3728 | 3473 | 8.17 | |||
| 15 | B | 3625 | 3377 | 4.91 | |||
| 16 | B | 3256 | 3033 | 45.41 | |||
| 17 | B | 1711 | 1594 | 68.56 | |||
| 18 | B | 1431 | 1333 | 7.63 | |||
| 19 | B | 1204 | 1121 | 102.12 | |||
| 20 | B | 1156 | 1077 | 0.27 | |||
| 21 | B | 821 | 765 | 262.17 | |||
| 22 | B | 763 | 711 | 124.09 | |||
| 23 | B | 333 | 311 | 23.62 | |||
| 24 | B | 236 | 220 | 109.88 |
| A | B | C |
|---|---|---|
| 1.43335 | 0.13242 | 0.12305 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.317 | 0.589 | 0.034 |
| C2 | -0.317 | -0.589 | 0.034 |
| N3 | -0.317 | 1.852 | -0.107 |
| N4 | 0.317 | -1.852 | -0.107 |
| H5 | 1.398 | 0.635 | 0.030 |
| H6 | -1.398 | -0.635 | 0.030 |
| H7 | -1.323 | 1.781 | -0.071 |
| H8 | 1.323 | -1.781 | -0.071 |
| H9 | -0.007 | 2.516 | 0.587 |
| H10 | 0.007 | -2.516 | 0.587 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3381 | 1.4195 | 2.4448 | 1.0825 | 2.1072 | 2.0303 | 2.5775 | 2.0304 | 3.1692 | C2 | 1.3381 | 2.4448 | 1.4195 | 2.1072 | 1.0825 | 2.5775 | 2.0303 | 3.1692 | 2.0304 | N3 | 1.4195 | 2.4448 | 3.7569 | 2.1077 | 2.7146 | 1.0095 | 3.9861 | 1.0093 | 4.4340 | N4 | 2.4448 | 1.4195 | 3.7569 | 2.7146 | 2.1077 | 3.9861 | 1.0095 | 4.4340 | 1.0093 | H5 | 1.0825 | 2.1072 | 2.1077 | 2.7146 | 3.0714 | 2.9553 | 2.4191 | 2.4133 | 3.4888 | H6 | 2.1072 | 1.0825 | 2.7146 | 2.1077 | 3.0714 | 2.4191 | 2.9553 | 3.4888 | 2.4133 | H7 | 2.0303 | 2.5775 | 1.0095 | 3.9861 | 2.9553 | 2.4191 | 4.4381 | 1.6446 | 4.5462 | H8 | 2.5775 | 2.0303 | 3.9861 | 1.0095 | 2.4191 | 2.9553 | 4.4381 | 4.5462 | 1.6446 | H9 | 2.0304 | 3.1692 | 1.0093 | 4.4340 | 2.4133 | 3.4888 | 1.6446 | 4.5462 | 5.0319 | H10 | 3.1692 | 2.0304 | 4.4340 | 1.0093 | 3.4888 | 2.4133 | 4.5462 | 1.6446 | 5.0319 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.867 | C1 | C2 | H6 | 120.670 | |
| C1 | N3 | H7 | 112.319 | C1 | N3 | H9 | 112.335 | |
| C2 | C1 | N3 | 124.867 | C2 | C1 | H5 | 120.670 | |
| C2 | N4 | H8 | 112.319 | C2 | N4 | H10 | 112.335 | |
| N3 | C1 | H5 | 114.117 | N4 | C2 | H6 | 114.117 | |
| H7 | N3 | H9 | 109.107 | H8 | N4 | H10 | 109.107 |